ACCESSION: MSBNK-Keio_Univ-KO003818
RECORD_TITLE: L-5-Oxoproline; LC-ESI-QQ; MS2; CE:10 V; [M+H]+
DATE: 2016.01.19 (Created 2007.07.07, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID P073

CH$NAME: L-5-Oxoproline(2)
CH$NAME: Pyroglutamate
CH$NAME: 5-Pyrrolidone-2-carboxylic acid
CH$NAME: Pyroglutamic acid
CH$NAME: 5-Oxoproline
CH$NAME: L-5-Oxoproline
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₅H₇NO₃
CH$EXACT_MASS: 129.04259
CH$SMILES: O=C(C1)NC(C1)C(O)=O
CH$IUPAC: InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/s1
CH$LINK: CAS 98-79-3
CH$LINK: KEGG C01879
CH$LINK: NIKKAJI J4.959J
CH$LINK: PUBCHEM SID:4992
CH$LINK: INCHIKEY ODHCTXKNWHHXJC-VKHMYHEASA-N
CH$LINK: COMPTOX DTXSID6046260

AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 V

MS$FOCUSED_ION: PRECURSOR_M/Z 130
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-03e9-3900000000-da8cf252285c1d616586
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  56.400 24752.5 10
  57.800 9901.0 4
  76.000 212871.5 86
  79.600 113861.5 46
  80.900 460396.5 186
  83.900 173267.5 70
  85.200 44554.5 18
  87.200 54455.5 22
  93.700 455446.0 184
  95.300 74257.5 30
  97.600 69307.0 28
  102.600 173267.5 70
  111.900 69307.0 28
  113.000 2475250.0 999
  130.000 1866338.5 753
//